============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 15 0.900 18.457 -1.077 6.747 -99.200 -91.000 HIS 30 0.900 -7.592 -13.053 -8.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qnkA19 THR 5 H -0.04 0.13 -0.00 -0.55 8.28 7.83 1qnkA19 THR 5 HA -0.03 -0.03 0.18 -0.75 4.39 3.75 1qnkA19 THR 5 HB -0.01 -0.01 0.04 -0.04 4.32 4.29 1qnkA19 THR 5 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1qnkA19 GLU 6 H -0.02 0.20 0.00 -0.55 8.60 8.23 1qnkA19 GLU 6 HA -0.01 0.24 1.03 -0.75 4.29 4.80 1qnkA19 GLU 6 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.02 1qnkA19 GLU 6 HB3 -0.00 -0.03 0.21 -0.04 1.99 2.13 1qnkA19 GLU 6 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 1qnkA19 GLU 6 HG3 0.02 0.10 0.06 -0.04 2.34 2.48 1qnkA19 LEU 7 H -0.09 0.19 -0.04 -0.55 8.37 7.88 1qnkA19 LEU 7 HA -0.03 0.19 0.82 -0.75 4.35 4.57 1qnkA19 LEU 7 HB2 -0.13 0.08 0.05 -0.04 1.64 1.60 1qnkA19 LEU 7 HB3 -0.09 0.00 -0.01 -0.04 1.64 1.49 1qnkA19 LEU 7 HG -0.33 0.02 -0.06 -0.04 1.64 1.22 1qnkA19 LEU 7 HD13 -0.12 0.05 -0.32 -0.04 0.93 0.49 1qnkA19 LEU 7 HD23 -0.90 0.03 -0.10 -0.04 0.89 -0.12 1qnkA19 ARG 8 H 0.03 0.14 0.02 -0.55 8.46 8.09 1qnkA19 ARG 8 HA 0.13 0.21 0.71 -0.75 4.34 4.64 1qnkA19 ARG 8 HB2 0.04 0.10 0.12 -0.04 1.90 2.11 1qnkA19 ARG 8 HB3 0.04 -0.03 0.14 -0.04 1.80 1.91 1qnkA19 ARG 8 HG2 0.04 0.17 -0.38 -0.04 1.67 1.46 1qnkA19 ARG 8 HG3 0.02 -0.06 -0.31 -0.04 1.67 1.28 1qnkA19 ARG 8 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1qnkA19 ARG 8 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1qnkA19 CYS 9 H 0.04 0.12 0.11 -0.55 8.50 8.22 1qnkA19 CYS 9 HA 0.06 0.15 0.55 -0.75 4.58 4.59 1qnkA19 CYS 9 HB2 0.02 0.03 0.08 -0.04 2.97 3.06 1qnkA19 CYS 9 HB3 0.02 -0.03 0.13 -0.04 2.97 3.05 1qnkA19 GLN 10 H 0.03 0.19 0.16 -0.55 8.47 8.31 1qnkA19 GLN 10 HA 0.02 0.19 0.70 -0.75 4.36 4.53 1qnkA19 GLN 10 HB2 0.04 0.04 0.08 -0.04 2.15 2.26 1qnkA19 GLN 10 HB3 0.02 -0.00 0.01 -0.04 2.02 2.00 1qnkA19 GLN 10 HG2 0.01 0.01 0.14 -0.04 2.40 2.52 1qnkA19 GLN 10 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 1qnkA19 GLN 10 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 1qnkA19 GLN 10 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.62 1qnkA19 CYS 11 H 0.02 0.14 -0.16 -0.55 8.50 7.95 1qnkA19 CYS 11 HA 0.01 0.13 0.77 -0.75 4.58 4.74 1qnkA19 CYS 11 HB2 0.01 -0.08 -0.14 -0.04 2.97 2.72 1qnkA19 CYS 11 HB3 0.01 0.13 -0.02 -0.04 2.97 3.05 1qnkA19 LEU 12 H 0.01 0.13 0.14 -0.55 8.37 8.10 1qnkA19 LEU 12 HA 0.01 0.19 0.80 -0.75 4.35 4.60 1qnkA19 LEU 12 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 1qnkA19 LEU 12 HB3 0.01 0.03 0.10 -0.04 1.64 1.73 1qnkA19 LEU 12 HG 0.01 -0.08 -0.15 -0.04 1.64 1.38 1qnkA19 LEU 12 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1qnkA19 LEU 12 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 1qnkA19 GLN 13 H 0.01 0.03 0.08 -0.55 8.47 8.04 1qnkA19 GLN 13 HA 0.00 0.25 0.84 -0.75 4.36 4.70 1qnkA19 GLN 13 HB2 0.00 -0.01 -0.13 -0.04 2.15 1.97 1qnkA19 GLN 13 HB3 0.00 -0.02 -0.04 -0.04 2.02 1.92 1qnkA19 GLN 13 HG2 0.00 -0.01 0.18 -0.04 2.40 2.54 1qnkA19 GLN 13 HG3 0.00 0.01 0.03 -0.04 2.39 2.40 1qnkA19 GLN 13 HE21 0.00 -0.03 0.06 -0.04 6.97 6.97 1qnkA19 GLN 13 HE22 0.00 -0.06 0.04 -0.04 7.69 7.63 1qnkA19 THR 14 H 0.00 0.29 0.14 -0.55 8.28 8.16 1qnkA19 THR 14 HA 0.00 0.10 0.38 -0.75 4.39 4.11 1qnkA19 THR 14 HB 0.00 -0.10 -0.81 -0.04 4.32 3.38 1qnkA19 THR 14 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 1qnkA19 LEU 15 H 0.00 0.44 0.15 -0.55 8.37 8.42 1qnkA19 LEU 15 HA 0.00 0.19 0.97 -0.75 4.35 4.76 1qnkA19 LEU 15 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 1qnkA19 LEU 15 HB3 0.01 -0.15 0.06 -0.04 1.64 1.52 1qnkA19 LEU 15 HG 0.01 -0.01 -0.18 -0.04 1.64 1.42 1qnkA19 LEU 15 HD13 0.01 -0.06 -0.04 -0.04 0.93 0.80 1qnkA19 LEU 15 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1qnkA19 GLN 16 H 0.00 0.24 0.13 -0.55 8.47 8.30 1qnkA19 GLN 16 HA 0.00 0.06 0.41 -0.75 4.36 4.08 1qnkA19 GLN 16 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 1qnkA19 GLN 16 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 1qnkA19 GLN 16 HG2 -0.01 0.06 -0.11 -0.04 2.40 2.31 1qnkA19 GLN 16 HG3 -0.00 -0.08 0.20 -0.04 2.39 2.47 1qnkA19 GLN 16 HE21 -0.00 -0.06 0.08 -0.04 6.97 6.95 1qnkA19 GLN 16 HE22 -0.00 0.04 0.04 -0.04 7.69 7.72 1qnkA19 GLY 17 H 0.00 -0.08 -0.67 -0.55 8.43 7.14 1qnkA19 GLY 17 HA2 0.01 0.16 0.77 -0.51 4.01 4.43 1qnkA19 GLY 17 HA3 0.01 0.00 0.23 -0.51 4.01 3.74 1qnkA19 ILE 18 H 0.02 0.12 0.05 -0.55 8.25 7.89 1qnkA19 ILE 18 HA 0.02 0.19 0.75 -0.75 4.18 4.37 1qnkA19 ILE 18 HB 0.02 -0.01 0.06 -0.04 1.89 1.93 1qnkA19 ILE 18 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 1qnkA19 ILE 18 HG13 0.01 -0.14 -0.11 -0.04 1.21 0.93 1qnkA19 ILE 18 HG23 0.05 0.05 -0.03 -0.04 0.93 0.96 1qnkA19 ILE 18 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1qnkA19 HIS 19 H 0.10 0.11 0.14 -0.55 8.41 8.22 1qnkA19 HIS 19 HA 0.00 0.10 0.38 -0.75 4.63 4.36 1qnkA19 HIS 19 HB2 0.00 0.05 0.18 -0.04 3.26 3.45 1qnkA19 HIS 19 HB3 0.00 -0.07 0.06 -0.04 3.20 3.15 1qnkA19 HIS 19 HD2 0.00 -0.06 0.11 -0.04 6.97 6.97 1qnkA19 HIS 19 HE1 0.00 0.05 0.01 -0.04 7.75 7.76 1qnkA19 LEU 20 H 0.18 0.21 0.19 -0.55 8.37 8.40 1qnkA19 LEU 20 HA 0.02 0.06 0.62 -0.75 4.35 4.29 1qnkA19 LEU 20 HB2 0.04 -0.01 0.14 -0.04 1.64 1.77 1qnkA19 LEU 20 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 1qnkA19 LEU 20 HG -0.01 0.13 0.14 -0.04 1.64 1.87 1qnkA19 LEU 20 HD13 0.01 0.05 0.03 -0.04 0.93 0.99 1qnkA19 LEU 20 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1qnkA19 LYS 21 H -0.19 -0.07 -0.52 -0.55 8.42 7.08 1qnkA19 LYS 21 HA -0.14 0.19 0.40 -0.75 4.32 4.02 1qnkA19 LYS 21 HB2 -0.49 -0.11 0.02 -0.04 1.87 1.25 1qnkA19 LYS 21 HB3 -0.17 0.04 -0.03 -0.04 1.79 1.59 1qnkA19 LYS 21 HG2 -0.30 0.03 -0.02 -0.04 1.46 1.12 1qnkA19 LYS 21 HG3 -0.55 -0.02 0.01 -0.04 1.46 0.85 1qnkA19 LYS 21 HD2 -0.11 0.03 0.05 -0.04 1.69 1.62 1qnkA19 LYS 21 HD3 -0.11 0.05 0.01 -0.04 1.68 1.59 1qnkA19 LYS 21 HE2 -0.08 0.01 -0.00 -0.04 2.99 2.88 1qnkA19 LYS 21 HE3 -0.11 -0.04 -0.00 -0.04 2.99 2.79 1qnkA19 ASN 22 H -0.02 0.09 -0.44 -0.55 8.53 7.61 1qnkA19 ASN 22 HA -0.02 0.21 0.80 -0.75 4.76 5.00 1qnkA19 ASN 22 HB2 0.01 0.07 0.04 -0.04 2.88 2.97 1qnkA19 ASN 22 HB3 0.00 -0.10 -0.10 -0.04 2.79 2.56 1qnkA19 ASN 22 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.93 1qnkA19 ASN 22 HD22 0.02 0.03 -0.07 -0.04 7.74 7.67 1qnkA19 ILE 23 H 0.00 0.03 -0.02 -0.55 8.25 7.71 1qnkA19 ILE 23 HA 0.00 0.04 0.43 -0.75 4.18 3.90 1qnkA19 ILE 23 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 1qnkA19 ILE 23 HG12 0.01 0.01 -0.04 -0.04 1.49 1.43 1qnkA19 ILE 23 HG13 0.01 -0.10 -0.04 -0.04 1.21 1.03 1qnkA19 ILE 23 HG23 0.00 0.04 -0.18 -0.04 0.93 0.75 1qnkA19 ILE 23 HD13 0.02 0.03 -0.10 -0.04 0.88 0.79 1qnkA19 GLN 24 H -0.00 0.70 0.43 -0.55 8.47 9.05 1qnkA19 GLN 24 HA -0.01 0.26 0.95 -0.75 4.36 4.82 1qnkA19 GLN 24 HB2 -0.00 -0.09 -0.26 -0.04 2.15 1.75 1qnkA19 GLN 24 HB3 -0.00 -0.02 -0.18 -0.04 2.02 1.78 1qnkA19 GLN 24 HG2 -0.01 0.09 0.06 -0.04 2.40 2.49 1qnkA19 GLN 24 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1qnkA19 GLN 24 HE21 -0.00 0.00 -0.08 -0.04 6.97 6.85 1qnkA19 GLN 24 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 1qnkA19 SER 25 H 0.00 0.28 0.32 -0.55 8.46 8.51 1qnkA19 SER 25 HA 0.00 0.21 0.62 -0.75 4.49 4.56 1qnkA19 SER 25 HB2 0.00 0.00 -0.04 -0.04 3.95 3.87 1qnkA19 SER 25 HB3 0.00 0.13 0.09 -0.04 3.93 4.11 1qnkA19 VAL 26 H 0.00 0.30 0.19 -0.55 8.24 8.18 1qnkA19 VAL 26 HA 0.00 0.09 1.04 -0.75 4.13 4.51 1qnkA19 VAL 26 HB 0.00 0.02 0.06 -0.04 2.12 2.17 1qnkA19 VAL 26 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 1qnkA19 VAL 26 HG23 0.01 0.02 -0.26 -0.04 0.95 0.67 1qnkA19 LYS 27 H 0.00 0.54 0.17 -0.55 8.42 8.59 1qnkA19 LYS 27 HA 0.00 0.14 1.01 -0.75 4.32 4.72 1qnkA19 LYS 27 HB2 0.00 -0.06 -0.08 -0.04 1.87 1.70 1qnkA19 LYS 27 HB3 0.01 -0.00 0.14 -0.04 1.79 1.89 1qnkA19 LYS 27 HG2 0.00 0.02 0.11 -0.04 1.46 1.55 1qnkA19 LYS 27 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.39 1qnkA19 LYS 27 HD2 0.01 -0.06 -0.50 -0.04 1.69 1.09 1qnkA19 LYS 27 HD3 0.01 0.11 -0.02 -0.04 1.68 1.74 1qnkA19 LYS 27 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1qnkA19 LYS 27 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 1qnkA19 VAL 28 H 0.00 0.23 0.19 -0.55 8.24 8.11 1qnkA19 VAL 28 HA 0.00 0.15 1.07 -0.75 4.13 4.60 1qnkA19 VAL 28 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 1qnkA19 VAL 28 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1qnkA19 VAL 28 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1qnkA19 LYS 29 H 0.00 0.72 0.26 -0.55 8.42 8.85 1qnkA19 LYS 29 HA 0.01 0.15 1.01 -0.75 4.32 4.73 1qnkA19 LYS 29 HB2 0.01 -0.05 -0.05 -0.04 1.87 1.74 1qnkA19 LYS 29 HB3 0.01 -0.05 0.27 -0.04 1.79 1.98 1qnkA19 LYS 29 HG2 0.02 0.01 0.08 -0.04 1.46 1.53 1qnkA19 LYS 29 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 1qnkA19 LYS 29 HD2 0.02 -0.05 0.04 -0.04 1.69 1.67 1qnkA19 LYS 29 HD3 0.02 0.21 -0.13 -0.04 1.68 1.73 1qnkA19 LYS 29 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 1qnkA19 LYS 29 HE3 0.07 -0.07 0.00 -0.04 2.99 2.96 1qnkA19 SER 30 H -0.00 0.11 -0.02 -0.55 8.46 7.99 1qnkA19 SER 30 HA -0.01 -0.09 0.32 -0.75 4.49 3.95 1qnkA19 SER 30 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.96 1qnkA19 SER 30 HB3 -0.02 0.22 0.04 -0.04 3.93 4.13 1qnkA19 PRO 31 HA -0.10 0.16 0.60 -0.51 4.44 4.60 1qnkA19 PRO 31 HB2 -0.07 0.08 0.11 -0.04 2.28 2.36 1qnkA19 PRO 31 HB3 -0.06 -0.12 -0.30 -0.04 2.02 1.50 1qnkA19 PRO 31 HG2 -0.03 0.02 -0.05 -0.04 2.03 1.92 1qnkA19 PRO 31 HG3 -0.03 -0.00 -0.23 -0.04 2.03 1.73 1qnkA19 PRO 31 HD2 -0.03 0.06 0.14 -0.04 3.68 3.81 1qnkA19 PRO 31 HD3 -0.02 -0.01 0.07 -0.04 3.65 3.65 1qnkA19 GLY 32 H -0.26 0.77 0.40 -0.55 8.43 8.78 1qnkA19 GLY 32 HA2 -0.38 -0.01 0.36 -0.51 4.01 3.47 1qnkA19 GLY 32 HA3 -0.11 0.18 0.71 -0.51 4.01 4.28 1qnkA19 PRO 33 HA -0.01 0.14 0.45 -0.51 4.44 4.51 1qnkA19 PRO 33 HB2 0.09 0.05 0.09 -0.04 2.28 2.47 1qnkA19 PRO 33 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 1qnkA19 PRO 33 HG2 0.21 0.05 0.03 -0.04 2.03 2.28 1qnkA19 PRO 33 HG3 0.08 0.04 0.07 -0.04 2.03 2.18 1qnkA19 PRO 33 HD2 0.16 0.08 0.17 -0.04 3.68 4.05 1qnkA19 PRO 33 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1qnkA19 HIS 34 H -0.51 -0.12 -0.62 -0.55 8.41 6.61 1qnkA19 HIS 34 HA 0.00 0.25 0.96 -0.75 4.63 5.09 1qnkA19 HIS 34 HB2 0.00 0.19 -0.20 -0.04 3.26 3.21 1qnkA19 HIS 34 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 1qnkA19 HIS 34 HD2 0.00 0.32 -0.13 -0.04 6.97 7.12 1qnkA19 HIS 34 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1qnkA19 CYS 35 H -0.53 0.02 0.00 -0.55 8.50 7.45 1qnkA19 CYS 35 HA -0.03 0.22 0.97 -0.75 4.58 4.99 1qnkA19 CYS 35 HB2 -0.06 0.06 -0.09 -0.04 2.97 2.84 1qnkA19 CYS 35 HB3 -0.06 0.09 0.02 -0.04 2.97 2.98 1qnkA19 ALA 36 H -0.04 0.20 0.09 -0.55 8.40 8.11 1qnkA19 ALA 36 HA -0.06 0.21 0.74 -0.75 4.34 4.48 1qnkA19 ALA 36 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 1qnkA19 GLN 37 H -0.04 0.06 -0.49 -0.55 8.47 7.45 1qnkA19 GLN 37 HA -0.02 0.22 0.97 -0.75 4.36 4.78 1qnkA19 GLN 37 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.09 1qnkA19 GLN 37 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1qnkA19 GLN 37 HG2 -0.01 0.04 -0.06 -0.04 2.40 2.34 1qnkA19 GLN 37 HG3 -0.02 -0.08 -0.64 -0.04 2.39 1.61 1qnkA19 GLN 37 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.92 1qnkA19 GLN 37 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 1qnkA19 THR 38 H -0.01 0.10 0.14 -0.55 8.28 7.96 1qnkA19 THR 38 HA -0.02 0.19 0.53 -0.75 4.39 4.35 1qnkA19 THR 38 HB -0.01 0.01 0.07 -0.04 4.32 4.35 1qnkA19 THR 38 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.10 1qnkA19 GLU 39 H -0.00 0.15 -0.06 -0.55 8.60 8.14 1qnkA19 GLU 39 HA 0.00 0.13 0.74 -0.75 4.29 4.41 1qnkA19 GLU 39 HB2 0.00 0.09 -0.19 -0.04 2.09 1.95 1qnkA19 GLU 39 HB3 0.01 0.03 0.20 -0.04 1.99 2.19 1qnkA19 GLU 39 HG2 0.01 0.04 -0.08 -0.04 2.34 2.26 1qnkA19 GLU 39 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1qnkA19 VAL 40 H 0.00 0.30 0.12 -0.55 8.24 8.12 1qnkA19 VAL 40 HA 0.00 0.24 1.10 -0.75 4.13 4.72 1qnkA19 VAL 40 HB 0.00 0.02 0.03 -0.04 2.12 2.12 1qnkA19 VAL 40 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.76 1qnkA19 VAL 40 HG23 0.00 -0.03 -0.17 -0.04 0.95 0.71 1qnkA19 ILE 41 H 0.01 1.07 0.42 -0.55 8.25 9.19 1qnkA19 ILE 41 HA 0.01 0.06 1.03 -0.75 4.18 4.53 1qnkA19 ILE 41 HB 0.01 0.03 0.08 -0.04 1.89 1.96 1qnkA19 ILE 41 HG12 0.01 0.04 -0.15 -0.04 1.49 1.35 1qnkA19 ILE 41 HG13 0.01 0.01 -0.47 -0.04 1.21 0.72 1qnkA19 ILE 41 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.75 1qnkA19 ILE 41 HD13 0.01 0.01 -0.24 -0.04 0.88 0.62 1qnkA19 ALA 42 H 0.01 0.40 0.16 -0.55 8.40 8.43 1qnkA19 ALA 42 HA 0.00 0.09 1.12 -0.75 4.34 4.81 1qnkA19 ALA 42 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1qnkA19 THR 43 H 0.00 0.44 0.24 -0.55 8.28 8.41 1qnkA19 THR 43 HA 0.00 0.16 0.91 -0.75 4.39 4.71 1qnkA19 THR 43 HB 0.00 -0.07 0.08 -0.04 4.32 4.29 1qnkA19 THR 43 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 1qnkA19 LEU 44 H 0.00 1.18 0.29 -0.55 8.37 9.30 1qnkA19 LEU 44 HA 0.00 0.18 0.64 -0.75 4.35 4.41 1qnkA19 LEU 44 HB2 0.00 0.00 -0.48 -0.04 1.64 1.13 1qnkA19 LEU 44 HB3 0.00 -0.35 -0.01 -0.04 1.64 1.24 1qnkA19 LEU 44 HG 0.00 0.03 -0.24 -0.04 1.64 1.39 1qnkA19 LEU 44 HD13 0.01 0.01 -0.14 -0.04 0.93 0.76 1qnkA19 LEU 44 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 1qnkA19 LYS 45 H -0.00 0.69 0.23 -0.55 8.42 8.78 1qnkA19 LYS 45 HA -0.00 0.12 0.49 -0.75 4.32 4.17 1qnkA19 LYS 45 HB2 -0.01 0.14 0.02 -0.04 1.87 1.98 1qnkA19 LYS 45 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 1qnkA19 LYS 45 HG2 -0.01 -0.03 0.15 -0.04 1.46 1.54 1qnkA19 LYS 45 HG3 -0.01 0.04 0.04 -0.04 1.46 1.50 1qnkA19 LYS 45 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 1qnkA19 LYS 45 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.68 1qnkA19 LYS 45 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1qnkA19 LYS 45 HE3 -0.01 0.09 0.02 -0.04 2.99 3.04 1qnkA19 ASN 46 H -0.00 -0.12 -0.49 -0.55 8.53 7.37 1qnkA19 ASN 46 HA -0.00 0.28 0.78 -0.75 4.76 5.06 1qnkA19 ASN 46 HB2 -0.00 0.07 0.04 -0.04 2.88 2.95 1qnkA19 ASN 46 HB3 0.00 -0.10 0.03 -0.04 2.79 2.67 1qnkA19 ASN 46 HD21 0.00 -0.10 -0.09 -0.04 7.03 6.80 1qnkA19 ASN 46 HD22 0.00 0.05 -0.12 -0.04 7.74 7.63 1qnkA19 GLY 47 H -0.00 0.31 -0.30 -0.55 8.43 7.89 1qnkA19 GLY 47 HA2 0.00 0.19 0.78 -0.51 4.01 4.47 1qnkA19 GLY 47 HA3 0.00 0.08 0.30 -0.51 4.01 3.87 1qnkA19 GLN 48 H 0.00 -0.13 -0.16 -0.55 8.47 7.64 1qnkA19 GLN 48 HA 0.00 0.23 0.60 -0.75 4.36 4.44 1qnkA19 GLN 48 HB2 0.00 -0.09 0.02 -0.04 2.15 2.05 1qnkA19 GLN 48 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1qnkA19 GLN 48 HG2 0.00 0.05 0.03 -0.04 2.40 2.45 1qnkA19 GLN 48 HG3 0.00 0.04 -0.11 -0.04 2.39 2.28 1qnkA19 GLN 48 HE21 0.00 0.04 -0.04 -0.04 6.97 6.93 1qnkA19 GLN 48 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 1qnkA19 LYS 49 H 0.00 0.28 0.21 -0.55 8.42 8.36 1qnkA19 LYS 49 HA 0.00 0.13 0.90 -0.75 4.32 4.60 1qnkA19 LYS 49 HB2 0.00 -0.03 0.01 -0.04 1.87 1.81 1qnkA19 LYS 49 HB3 0.00 0.06 -0.01 -0.04 1.79 1.81 1qnkA19 LYS 49 HG2 0.00 0.06 -0.05 -0.04 1.46 1.43 1qnkA19 LYS 49 HG3 0.00 -0.04 -0.58 -0.04 1.46 0.80 1qnkA19 LYS 49 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.54 1qnkA19 LYS 49 HD3 0.00 -0.01 -0.14 -0.04 1.68 1.49 1qnkA19 LYS 49 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.88 1qnkA19 LYS 49 HE3 0.00 0.10 -0.07 -0.04 2.99 2.98 1qnkA19 ALA 50 H 0.01 0.74 0.21 -0.55 8.40 8.81 1qnkA19 ALA 50 HA 0.01 0.14 0.95 -0.75 4.34 4.68 1qnkA19 ALA 50 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.33 1qnkA19 CYS 51 H 0.01 0.15 0.12 -0.55 8.50 8.23 1qnkA19 CYS 51 HA 0.01 0.12 0.77 -0.75 4.58 4.71 1qnkA19 CYS 51 HB2 0.01 -0.08 0.16 -0.04 2.97 3.02 1qnkA19 CYS 51 HB3 0.01 0.10 0.20 -0.04 2.97 3.23 1qnkA19 LEU 52 H 0.01 0.81 0.47 -0.55 8.37 9.11 1qnkA19 LEU 52 HA 0.01 0.11 1.08 -0.75 4.35 4.79 1qnkA19 LEU 52 HB2 0.01 -0.01 0.02 -0.04 1.64 1.61 1qnkA19 LEU 52 HB3 0.01 -0.03 0.09 -0.04 1.64 1.66 1qnkA19 LEU 52 HG 0.01 0.13 -0.15 -0.04 1.64 1.59 1qnkA19 LEU 52 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1qnkA19 LEU 52 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1qnkA19 ASN 53 H 0.00 0.39 0.19 -0.55 8.53 8.57 1qnkA19 ASN 53 HA 0.00 0.26 0.73 -0.75 4.76 4.99 1qnkA19 ASN 53 HB2 0.00 0.03 -0.21 -0.04 2.88 2.66 1qnkA19 ASN 53 HB3 0.00 -0.10 0.09 -0.04 2.79 2.74 1qnkA19 ASN 53 HD21 -0.00 -0.07 -0.31 -0.04 7.03 6.60 1qnkA19 ASN 53 HD22 -0.00 0.11 -0.18 -0.04 7.74 7.63 1qnkA19 PRO 54 HA 0.00 0.08 0.43 -0.51 4.44 4.43 1qnkA19 PRO 54 HB2 -0.00 0.05 0.16 -0.04 2.28 2.45 1qnkA19 PRO 54 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 1qnkA19 PRO 54 HG2 -0.00 0.10 -0.08 -0.04 2.03 2.00 1qnkA19 PRO 54 HG3 -0.00 -0.09 -0.31 -0.04 2.03 1.59 1qnkA19 PRO 54 HD2 -0.00 0.12 0.08 -0.04 3.68 3.84 1qnkA19 PRO 54 HD3 0.00 0.43 0.30 -0.04 3.65 4.34 1qnkA19 ALA 55 H -0.00 0.45 -0.55 -0.55 8.40 7.76 1qnkA19 ALA 55 HA -0.00 0.11 0.38 -0.75 4.34 4.07 1qnkA19 ALA 55 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.29 1qnkA19 SER 56 H 0.00 0.21 0.24 -0.55 8.46 8.37 1qnkA19 SER 56 HA -0.00 0.36 1.08 -0.75 4.49 5.17 1qnkA19 SER 56 HB2 -0.00 0.09 0.10 -0.04 3.95 4.11 1qnkA19 SER 56 HB3 0.00 0.06 0.25 -0.04 3.93 4.20 1qnkA19 PRO 57 HA 0.00 0.14 0.50 -0.51 4.44 4.58 1qnkA19 PRO 57 HB2 -0.00 0.06 0.06 -0.04 2.28 2.35 1qnkA19 PRO 57 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1qnkA19 PRO 57 HG2 -0.00 0.06 0.06 -0.04 2.03 2.11 1qnkA19 PRO 57 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 1qnkA19 PRO 57 HD2 -0.00 0.10 0.27 -0.04 3.68 4.01 1qnkA19 PRO 57 HD3 -0.00 0.24 0.27 -0.04 3.65 4.12 1qnkA19 MET 58 H 0.00 0.07 -0.31 -0.55 8.47 7.68 1qnkA19 MET 58 HA 0.00 0.25 0.80 -0.75 4.52 4.82 1qnkA19 MET 58 HB2 -0.00 0.02 0.09 -0.04 2.15 2.22 1qnkA19 MET 58 HB3 0.00 0.22 0.18 -0.04 2.03 2.38 1qnkA19 MET 58 HG2 -0.00 0.12 -0.01 -0.04 2.63 2.70 1qnkA19 MET 58 HG3 0.01 -0.10 -0.06 -0.04 2.56 2.36 1qnkA19 MET 58 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.97 1qnkA19 VAL 59 H 0.00 0.14 -0.05 -0.55 8.24 7.78 1qnkA19 VAL 59 HA 0.01 0.07 0.43 -0.75 4.13 3.89 1qnkA19 VAL 59 HB 0.00 0.07 0.22 -0.04 2.12 2.37 1qnkA19 VAL 59 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.79 1qnkA19 VAL 59 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 1qnkA19 LYS 60 H 0.00 0.18 -0.68 -0.55 8.42 7.37 1qnkA19 LYS 60 HA 0.00 0.13 0.71 -0.75 4.32 4.41 1qnkA19 LYS 60 HB2 0.00 0.11 -0.03 -0.04 1.87 1.91 1qnkA19 LYS 60 HB3 0.00 0.02 0.10 -0.04 1.79 1.87 1qnkA19 LYS 60 HG2 0.00 0.10 0.00 -0.04 1.46 1.52 1qnkA19 LYS 60 HG3 0.00 0.04 -0.04 -0.04 1.46 1.42 1qnkA19 LYS 60 HD2 0.00 -0.01 -0.19 -0.04 1.69 1.45 1qnkA19 LYS 60 HD3 0.00 -0.02 -0.14 -0.04 1.68 1.48 1qnkA19 LYS 60 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1qnkA19 LYS 60 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1qnkA19 LYS 61 H 0.01 0.42 -0.49 -0.55 8.42 7.80 1qnkA19 LYS 61 HA 0.01 0.19 0.90 -0.75 4.32 4.66 1qnkA19 LYS 61 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 1qnkA19 LYS 61 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 1qnkA19 LYS 61 HG2 0.00 0.04 -0.31 -0.04 1.46 1.15 1qnkA19 LYS 61 HG3 0.00 0.35 0.05 -0.04 1.46 1.83 1qnkA19 LYS 61 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1qnkA19 LYS 61 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1qnkA19 LYS 61 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 1qnkA19 LYS 61 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1qnkA19 ILE 62 H 0.01 0.11 -0.05 -0.55 8.25 7.77 1qnkA19 ILE 62 HA 0.02 0.21 0.73 -0.75 4.18 4.38 1qnkA19 ILE 62 HB 0.01 -0.02 0.05 -0.04 1.89 1.90 1qnkA19 ILE 62 HG12 0.03 0.02 -0.10 -0.04 1.49 1.40 1qnkA19 ILE 62 HG13 0.02 0.07 -0.11 -0.04 1.21 1.14 1qnkA19 ILE 62 HG23 0.02 0.00 -0.00 -0.04 0.93 0.91 1qnkA19 ILE 62 HD13 0.01 -0.05 -0.29 -0.04 0.88 0.51 1qnkA19 ILE 63 H 0.01 0.05 -0.25 -0.55 8.25 7.51 1qnkA19 ILE 63 HA 0.01 0.22 0.77 -0.75 4.18 4.41 1qnkA19 ILE 63 HB 0.00 0.05 0.12 -0.04 1.89 2.02 1qnkA19 ILE 63 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.37 1qnkA19 ILE 63 HG13 0.01 -0.07 -0.19 -0.04 1.21 0.92 1qnkA19 ILE 63 HG23 0.00 0.01 -0.15 -0.04 0.93 0.76 1qnkA19 ILE 63 HD13 0.00 0.02 -0.02 -0.04 0.88 0.85 1qnkA19 GLU 64 H 0.01 0.17 -0.16 -0.55 8.60 8.07 1qnkA19 GLU 64 HA 0.00 0.08 0.28 -0.75 4.29 3.90 1qnkA19 GLU 64 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 1qnkA19 GLU 64 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1qnkA19 GLU 64 HG2 0.00 -0.01 0.04 -0.04 2.34 2.34 1qnkA19 GLU 64 HG3 0.00 -0.14 0.06 -0.04 2.34 2.22 1qnkA19 LYS 65 H 0.01 0.00 -0.90 -0.55 8.42 6.98 1qnkA19 LYS 65 HA 0.01 0.15 0.52 -0.75 4.32 4.24 1qnkA19 LYS 65 HB2 0.01 -0.00 0.00 -0.04 1.87 1.84 1qnkA19 LYS 65 HB3 0.01 0.26 0.01 -0.04 1.79 2.03 1qnkA19 LYS 65 HG2 0.01 0.00 -0.23 -0.04 1.46 1.21 1qnkA19 LYS 65 HG3 0.01 0.03 -0.18 -0.04 1.46 1.27 1qnkA19 LYS 65 HD2 0.02 0.00 -0.00 -0.04 1.69 1.68 1qnkA19 LYS 65 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 1qnkA19 LYS 65 HE2 0.01 0.16 -0.05 -0.04 2.99 3.07 1qnkA19 LYS 65 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1qnkA19 MET 66 H 0.01 0.08 -0.48 -0.55 8.47 7.52 1qnkA19 MET 66 HA 0.00 0.10 0.42 -0.75 4.52 4.29 1qnkA19 MET 66 HB2 0.00 0.02 0.33 -0.04 2.15 2.47 1qnkA19 MET 66 HB3 0.00 -0.04 -0.03 -0.04 2.03 1.91 1qnkA19 MET 66 HG2 0.00 0.06 0.04 -0.04 2.63 2.69 1qnkA19 MET 66 HG3 0.00 -0.14 -0.09 -0.04 2.56 2.29 1qnkA19 MET 66 HE3 0.00 0.04 -0.07 -0.04 2.10 2.03 1qnkA19 LEU 67 H 0.00 0.46 -0.25 -0.55 8.37 8.04 1qnkA19 LEU 67 HA 0.00 0.07 0.41 -0.75 4.35 4.08 1qnkA19 LEU 67 HB2 0.00 0.07 -0.00 -0.04 1.64 1.66 1qnkA19 LEU 67 HB3 0.00 -0.01 0.03 -0.04 1.64 1.63 1qnkA19 LEU 67 HG 0.00 0.01 0.00 -0.04 1.64 1.61 1qnkA19 LEU 67 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1qnkA19 LEU 67 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1qnkA19 LYS 68 H 0.00 0.13 -0.87 -0.55 8.42 7.13 1qnkA19 LYS 68 HA 0.00 0.14 0.81 -0.75 4.32 4.51 1qnkA19 LYS 68 HB2 0.00 0.07 0.08 -0.04 1.87 1.98 1qnkA19 LYS 68 HB3 0.00 -0.03 -0.07 -0.04 1.79 1.65 1qnkA19 LYS 68 HG2 0.00 0.03 -0.06 -0.04 1.46 1.39 1qnkA19 LYS 68 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1qnkA19 LYS 68 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1qnkA19 LYS 68 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1qnkA19 LYS 68 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1qnkA19 LYS 68 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1qnkA19 ASN 69 H 0.00 0.29 -0.07 -0.55 8.53 8.20 1qnkA19 ASN 69 HA -0.00 0.03 0.41 -0.75 4.76 4.45 1qnkA19 ASN 69 HB2 -0.00 0.09 -0.07 -0.04 2.88 2.86 1qnkA19 ASN 69 HB3 -0.00 0.09 0.04 -0.04 2.79 2.88 1qnkA19 ASN 69 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 1qnkA19 ASN 69 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 1qnkA19 GLY 70 H -0.00 0.44 0.51 -0.55 8.43 8.83 1qnkA19 GLY 70 HA2 -0.00 0.07 0.67 -0.51 4.01 4.24 1qnkA19 GLY 70 HA3 -0.00 -0.01 0.28 -0.51 4.01 3.77 1qnkA19 LYS 71 H -0.00 -0.01 0.16 -0.55 8.42 8.01 1qnkA19 LYS 71 HA -0.00 0.11 0.43 -0.75 4.32 4.11 1qnkA19 LYS 71 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.93 1qnkA19 LYS 71 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.78 1qnkA19 LYS 71 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 1qnkA19 LYS 71 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.40 1qnkA19 LYS 71 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1qnkA19 LYS 71 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 1qnkA19 LYS 71 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1qnkA19 LYS 71 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1qnkA19 SER 72 H -0.00 0.22 -0.02 -0.55 8.46 8.11 1qnkA19 SER 72 HA -0.00 0.02 0.46 -0.75 4.49 4.22 1qnkA19 SER 72 HB2 -0.00 0.08 -0.34 -0.04 3.95 3.65 1qnkA19 SER 72 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 1qnkA19 ASN 73 H -0.00 0.10 0.01 -0.55 8.53 8.10 1qnkA19 ASN 73 HA -0.00 0.06 0.21 -0.75 4.76 4.28 1qnkA19 ASN 73 HB2 -0.00 -0.02 -0.19 -0.04 2.88 2.62 1qnkA19 ASN 73 HB3 -0.00 0.24 0.18 -0.04 2.79 3.16 1qnkA19 ASN 73 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1qnkA19 ASN 73 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70